4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 361252
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3Cc4c([nH]cn4)CC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-6-5-14-15(11-21)19-12-18-14)13-3-1-2-4-16(13)20-7-9-25(23,24)10-8-20/h1-4,12H,5-11H2,(H,18,19)
• InChIKey: FUPZWRLZXXQLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 5-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0728766
• LogD (pH = 7.4): -0.5583605
• Log P: -0.5416979
• Molar Refractivity: 95.3029 cm^3
• Polarizability: 36.364937 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.31
• LOG S: -1.17
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2